REMARK Name = BDB019282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.125 -0.202 -0.547 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.207 0.832 -0.302 0.00 0.00 +0.044 A ATOM 3 C LIG 1 3.897 0.493 0.064 0.00 0.00 +0.090 A ATOM 4 N LIG 1 2.825 1.322 0.352 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.850 0.496 0.626 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.431 0.620 1.013 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -0.458 1.245 -0.070 0.00 0.00 +0.072 C ATOM 8 C LIG 1 -1.701 0.329 -0.078 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.559 0.459 -1.314 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.853 0.833 -0.939 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.862 1.038 -1.855 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.542 0.854 -3.201 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.248 0.474 -3.600 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -5.758 1.091 -4.398 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -3.940 0.956 0.440 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.763 1.225 0.957 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.241 0.272 -2.650 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.093 -1.011 0.095 0.00 0.00 -0.279 NA ATOM 19 C LIG 1 -2.719 0.690 1.054 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.513 0.731 2.258 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.034 -0.877 1.103 0.00 0.00 +0.089 C ATOM 22 C LIG 1 1.210 -1.761 0.831 0.00 0.00 +0.143 C ATOM 23 N LIG 1 2.246 -0.800 0.535 0.00 0.00 -0.326 N ATOM 24 C LIG 1 3.546 -0.859 0.175 0.00 0.00 +0.069 A ATOM 25 C LIG 1 4.437 -1.906 -0.061 0.00 0.00 +0.029 A ATOM 26 C LIG 1 5.741 -1.548 -0.426 0.00 0.00 +0.017 A ENDROOT BRANCH 7 27 ATOM 27 C LIG 1 -0.742 2.722 0.122 0.00 0.00 -0.002 A ATOM 28 S LIG 1 -0.850 3.740 -1.267 0.00 0.00 -0.081 S ATOM 29 C LIG 1 -1.167 5.101 -0.318 0.00 0.00 +0.078 A ATOM 30 CL LIG 1 -1.419 6.625 -1.067 0.00 0.00 -0.076 Cl ATOM 31 C LIG 1 -1.198 4.834 1.024 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -0.951 3.452 1.281 0.00 0.00 +0.013 A ENDBRANCH 7 27 BRANCH 1 34 ATOM 33 O LIG 1 7.924 1.317 -1.059 0.00 0.00 -0.245 OA ATOM 34 C LIG 1 7.505 0.182 -0.933 0.00 0.00 +0.337 C BRANCH 34 35 ATOM 35 O LIG 1 8.304 -0.879 -1.145 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 9.163 -0.474 -1.387 0.00 0.00 +0.295 HD ENDBRANCH 34 35 ENDBRANCH 1 34 BRANCH 18 37 ATOM 37 C LIG 1 -1.938 -2.195 0.160 0.00 0.00 +0.089 C BRANCH 37 38 ATOM 38 C LIG 1 -2.517 -2.536 1.498 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -1.794 -3.448 2.460 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -3.022 -3.937 1.747 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 18 37 TORSDOF 5